M7S
Summary
| Name: | (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid |
| Formula: | C37 H43 N O4 |
| Formal charge: | 0 |
| Formula weight: | 565.742 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[[3-[[[4-(1-adamantyl)phenyl]carbonylamino]methyl]-4-propoxy-phenyl]methyl]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5 |
| SMILES | CACTVS | 3.370 | CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](Cc6ccccc6)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m0/s1 |
| InChIKey | InChI | 1.03 | XYMQLACGAYNBRX-JIKNKQOGSA-N |
